6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one

C20H13ClF3N5O — CID 172947850

IUPAC6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+
InChIKeyFXRQKPJPEYFHJK-OXUBWTJQSA-N
MW431.81 g/mol
LogP5.20
Rot. Bonds3

About 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one

6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one (PubChem CID 172947850) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
PubChem CID172947850
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+
InChIKeyFXRQKPJPEYFHJK-OXUBWTJQSA-N
XLogP5.20
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one (CID 172947850) is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1.
What is the InChIKey of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The InChIKey is FXRQKPJPEYFHJK-OXUBWTJQSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+.
What are the key properties of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one has a molecular weight of 431.81 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 172947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).